3-Biphenylylacetic acid

HCID 32153CAS 23948-77-8

기본 정보

표준 SMILES: O=C(O)Cc1cccc(-c2ccccc2)c1
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
분자식: C14H12O2
평균 분자량: 212.24 g/mol
단동위원소 질량: 212.08372962

이름 및 식별자

우선 이름: 3-Biphenylylacetic acid
IUPAC: 2-(3-phenylphenyl)acetic acid
영어명: Biphenylaceticacid
분자식: C14H12O2
분자량: 212.24

이름 및 동의어

3-biphenylylacetic acidRefChem:6805223948-77-82-([1,1'-Biphenyl]-3-yl)acetic acid3-BIPHENYLACETIC ACID(3-Phenylphenyl)acetic acid2-(3-phenylphenyl)acetic acidBiphenyl-3-yl-acetic acidBiphenyl-3-ylacetic acidMFCD01740400(1,1'-Biphenyl)-3-acetic acid[1,1'-Biphenyl]-3-acetic acid

이름 더 보기

1,1'-Biphenyl-3-acetic acid[1,12-Biphenyl]-3-ylacetic acid[1,1′-Biphenyl]-3-ylacetic acid

SCHEMBL538397(1,1'-Biphenyl)-3-acetic acid (9CI)AKOS015995773Acetic acid, 3-biphenylyl-BRN 2415360[1,1'-Biphenyl]-3-ylacetic acidFenbufen Impurity 162-([1,1'-biphenyl]-3-yl)aceticacid

데이터베이스 식별자

CAS: 23948-77-8
PubChem CID: 32153
DTXSID: DTXSID00178652
ChEMBL: CHEMBL142396
EC Number: 110-538-9
Nikkaji: J78.966F

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 231

물리화학적 성질

녹는점: 135 · 135-137 °C
끓는 점: 384.6 · 384.6±11.0 °C(Predicted)
밀도: 1.165 · 1.165±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 4.25 · 4.25±0.10(Predicted)
InChI: 1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
SMILES: OC(CC1=CC(C2=CC=CC=C2)=CC=C1)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.